Hi,
Recently, I am considering to add some code into the part of exc_spectral.F90 to calculate the temperature-dependent optical spectrum. Though I succeed into passing the make and installation process. The modifed code cannot produce the desired result. I don't figure it out for days.
So I turn to your help! The code is listed in the following.
The main idea is to read thermal correction data from files resulting
from calculation of electron-phonon interaction and to plug into the building
of excitons
files: 2nd thermal corrections and broadening of phonon lifetime
(thm3.out_ep_TBS and thm4.out_ep_TBS)
open(100,file='shift_thmflag3.out_ep_TBS')
open(200,file='broadening_thmflag4.out_ep_TBS')
!************************************************************************
integer :: ikpt,istv,istc,istt,iiii
real(dp), dimension(:,:),allocatable:: revalv,ievalv,revalc,ievalc,rbroadenv,ibroadenv,rbroadenc,ibroadenc
real(dp), dimension(:),allocatable:: exc_shift,exc_broaden
allocate(revalv(4,512),ievalv(4,512),revalc(4,512),ievalc(4,512))
allocate(rbroadenv(4,512),ibroadenv(4,512),rbroadenc(4,512),ibroadenc(4,512))
allocate(exc_shift(ntrans),exc_broaden(ntrans))
!************************************************************************
do ikpt=1,512
read(100,*)
read(200,*)
do istv=1,4
read(100,*) revalv(istv,ikpt),ievalv(istv,ikpt)
revalv(istv,ikpt)=revalv(istv,ikpt)/(13.60569172*2._dp)
read(200,*) rbroadenv(istv,ikpt),ibroadenv(istv,ikpt)
rbroadenv(istv,ikpt)=rbroadenv(istv,ikpt)/(13.60569172*2._dp)
end do
do istc=1,4
read(100,*) revalc(istc,ikpt),ievalc(istc,ikpt)
revalc(istc,ikpt)=revalc(istc,ikpt)/(13.60569172*2._dp)
read(200,*) rbroadenc(istc,ikpt),ibroadenc(istc,ikpt)
rbroadenc(istc,ikpt)=rbroadenc(istc,ikpt)/(13.60569172*2._dp)
end do
do istt=1,17
read(100,*)
read(200,*)
end do
end do
do ikpt=1,512
do istv=1,4
do istc=1,4
exc_shift(istc+(istv-1)*4+(ikpt-1)*16)=revalc(istc,ikpt)-revalv(istv,ikpt)
exc_broaden(istc+(istv-1)*4+(ikpt-1)*16)=rbroadenc(istc,ikpt)+rbroadenv(istv,ikpt)
end do
end do
end do
deallocate(revalv,ievalv,revalc,ievalc,rbroadenv,ibroadenv,rbroadenc,ibroadenc)
!************************************************************************
do ll=1,neig_read ! Sum over all excitonic eigenstates.
do iq=1,BSp%nq
do iw=1,nomega
!eps = cone
!eps = eps + fact * ostrength(ll,iq) * (one/(exc_ene(ll) - omega(iw)) - one/(-exc_ene(ll) - omega(iw)))
eps_exc(iw,iq) = eps_exc(iw,iq) + &
& fact * ostrength(ll,iq) * (one/(exc_ene(ll) + exc_shift(ll) - omega(iw) - (0,1)*exc_broaden(ll) ) - one/(-exc_ene(ll) - exc_shift(ll) - omega(iw) - (0,1)*exc_broaden(ll) ))
end do
end do ! ll
end do ! iw
close(100)
close(200)